N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide

C17H19ClF2N4OS — CID 71769069

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
SMILESCCN(C(=O)CCSCC1CC1(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF2N4OS/c1-2-23(15(25)5-7-26-11-12-8-17(12,19)20)14-10-24(22-16(14)18)13-4-3-6-21-9-13/h3-4,6,9-10,12H,2,5,7-8,11H2,1H3
InChIKeyCSEZGNNRHRGCMT-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.05
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide (PubChem CID 71769069) has the molecular formula C17H19ClF2N4OS and a molecular weight of 400.88 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
PubChem CID71769069
Molecular FormulaC17H19ClF2N4OS
Molecular Weight400.88 g/mol
Exact Mass400.09
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
SMILESCCN(C(=O)CCSCC1CC1(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF2N4OS/c1-2-23(15(25)5-7-26-11-12-8-17(12,19)20)14-10-24(22-16(14)18)13-4-3-6-21-9-13/h3-4,6,9-10,12H,2,5,7-8,11H2,1H3
InChIKeyCSEZGNNRHRGCMT-UHFFFAOYSA-N
XLogP4.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide (CID 71769069) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide is CCN(C(=O)CCSCC1CC1(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide?
The InChIKey is CSEZGNNRHRGCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4OS/c1-2-23(15(25)5-7-26-11-12-8-17(12,19)20)14-10-24(22-16(14)18)13-4-3-6-21-9-13/h3-4,6,9-10,12H,2,5,7-8,11H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide has a molecular weight of 400.88 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 71769069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).